Information card for entry 4508138

Structure parameters

• Chemical name: (2,4-dihydroxybenzoic acid).(nicotinamide) Form I
• Formula: C13 H12 N2 O5
• Calculated formula: C13 H12 N2 O5
• SMILES: c1(c(cc(cc1)O)O)C(=O)O.c1(cnccc1)C(=O)N
• Title of publication: Polymorphic Co-crystals from Polymorphic Co-crystal Formers: Competition between Carboxylic Acid...Pyridine and Phenol...Pyridine Hydrogen Bonds
• Authors of publication: Lemmerer, Andreas; Adsmond, Daniel A.; Esterhuysen, Catharine; Bernstein, Joel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3935
• a: 5.8411 ± 0.0009 Å
• b: 8.1695 ± 0.0014 Å
• c: 13.4181 ± 0.0019 Å
• α: 96.617 ± 0.005°
• β: 91.353 ± 0.004°
• γ: 94.753 ± 0.007°
• Cell volume: 633.49 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No